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Belardinelli, P. (author), Lenci, S. (author), Alijani, F. (author)Through molecular dynamics simulations, we demonstrate the possibility of internal resonances in single-walled carbon nanotubes. The resonant condition is engineered with a lack of symmetry in the boundary condition and activated by increasing the energy exchange with a coupled thermal bath. The critical temperature threshold for initiating...journal article 2024
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Luo, Runding (author), Hu, D. (author), Qian, Cheng (author), Liu, Xu (author), Fan, Xuejun (author), Zhang, Kouchi (author), Fan, J. (author)Nano-metal materials have received considerable attention because of their promising performance in wide bandgap semiconductor packaging. In this study, molecular dynamics (MD) simulation was performed to simulate the nano-Cu sintering mechanism and the subsequent mechanical behaviors. Hybrid sintering, comprising nanosphere (NS) and...journal article 2024
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Assaf Martinez-Streignard, E.I. (author), Liu, X. (author), Lin, P. (author), Erkens, S. (author)This paper presents a United Atom (UA) force field for simulating hydrocarbon molecules in bituminous materials, integrating explicit hydrogens into beads with their parent atom. This method simplifies all-atom molecular models, significantly accelerating Molecular Dynamics (MD) simulations of bitumen by 10 to 100 times. Key advantages...journal article 2024
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Ren, S. (author), Liu, X. (author), Erkens, S. (author)The low-temperature relaxation and fatigue cracking performance are two essential aspects in estimating the rejuvenation efficiency of recycling agents (RAs). This study aims to fundamentally investigate the effects of recycling agent type/dosage and aging degree of bitumen on thermodynamic and rheological properties of rejuvenated bitumen at...journal article 2024
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Ji, Y. (author), Fu, Xiaoqian (author), Ding, Feng (author), Xu, Yongtao (author), He, Yang (author), Ao, Min (author), Xiao, Fulai (author), Chen, Dihao (author), Dey, P. (author), Qin, Wentao (author), Xiao, Kui (author), Ren, Jingli (author), Kong, Decheng (author), Li, Xiaogang (author), Dong, Chaofang (author)Efficiently designing lightweight alloys with combined high corrosion resistance and mechanical properties remains an enduring topic in materials engineering. Due to the inadequate accuracy of conventional stress-strain machine learning (ML) models caused by corrosion factors, a novel reinforcement self-learning ML algorithm combined with...journal article 2024
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Saji, Tijin H.G. (author), Vicent-Luna, José Manuel (author), Vlugt, T.J.H. (author), Calero, Sofía (author), Bagheri, Behnaz (author)Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carlo simulations to calculate thermodynamic properties of H<sub>2</sub>O<sub>2</sub> in aqueous solutions. The quality of the available force fields for H<sub>2</sub>O...journal article 2024
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Ren, S. (author), Liu, X. (author), Erkens, S. (author)This study implements molecular dynamics (MD) simulations to explore the atomic-level energy properties of rejuvenated bitumen, considering the influence of different recycling agent (RA) types, dosages and aging levels of bitumen. Moreover, the potential correlations between energy indices and high-temperature performance of rejuvenated bitumen...journal article 2024
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Liu, Xu (author), Hu, D. (author), Li, Z. (author), Fan, Xuejun (author), Zhang, Kouchi (author), Fan, J. (author)The nano-copper particles are widely used in the sintering processes of packaging wide bandgap semiconductors. Despite the significant success in the industry, the mechanism bridging the sintering process to the mechanical properties of sintered nano-copper is not yet well-modeled. In this paper, the impacts of different sintering temperatures...conference paper 2024
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van den Biggelaar, Lars (author)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a respiratory virus capable of infecting humans and causing mild to severe complications during and after infection, which collectively comprise coronavirus disease 2019 (COVID-19). After an initial local epidemic in late 2019, the virus quickly spread on a global scale and was...bachelor thesis 2023
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Lagerweij, Jelle (author)In this work, the added value of machine learning (ML) molecular force fields (FF) for the community of molecular simulations is showcased by successfully calculating transport properties of aqueous potassium hydroxide (KOH (aq)). Classical FFs use relatively simple interatomic potentials to simulate the nano scale. These simulations can predict...master thesis 2023
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Nederstigt, Wouter (author)For the use of screening potential glassmaking recipes the seeding method has been applied to a Molecular Dynamics simulated CaO-SiO₂ system in order to attain the parameters for the Classical Nucleation Theory and construct a Time-Temperature-Transformation (TTT) diagram. Using this TTT diagram, the non-crystallisation temperature and the...master thesis 2023
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Tan, C. (author)Historically, viruses have always been the causative agent of most human diseases. As one of the most devastating pandemics in human history, the COVID-19 pandemic, associated with SARS-CoV-2, is responsible for tens of millions of casualties in the world since the end of 2019. Meanwhile, it also has destabilized global economics. Therefore, in...doctoral thesis 2023
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Döpke, M.F. (author)Experimentally investigating the nanoscale behavior at oxide-electrolyte interfaces has proven to be extremely challenging. Molecular Dynamics (MD) simulations have arisen as a potential computational alternative to gain atomic level insights at these interfaces. But how accurately do these simulations represent the physics and chemistry at the...doctoral thesis 2023
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Hebbar, Akshatha (author), Dey, P. (author), Vatti, Anoop Kishore (author)The ability of neat deep eutectic solvents (DESs) to influence protein structure and function has gained considerable interest due to the unstable nature of enzymes or therapeutic proteins, which are often exposed to thermal, chemical, or mechanical stresses when handled at an industrial scale. In this study, we simulated a model globular...journal article 2023
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Assaf Martinez-Streignard, E.I. (author), Liu, X. (author), Lin, P. (author), Erkens, S. (author), Nahar, Sayeda (author), Mensink, Liz I.S. (author)Conventional Molecular Dynamics (MD) models of bitumen are built by homogeneously mixing molecules in a volume without considering that the molecules in bitumen are known to exhibit phase behavior and form distinctive molecular arrangements. These are known to have a significant impact in the behavior of bitumen, and considering their...journal article 2023
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Gioldasis, Christos (author), Gkamas, Apostolos (author), Moultos, O. (author), Vlahos, Costas Hristos (author)The chemical feedback between building blocks in templated polymerization of diblock copolymers and their consecutive micellization was studied for the first time by means of coarse-grained molecular dynamics simulations. Using a stochastic polymerization model, we were able to reproduce the experimental findings on the effect of chemical...journal article 2023
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Polat, H.M. (author), van der Geest, Casper (author), de Meyer, Frédérick (author), Houriez, Céline (author), Vlugt, T.J.H. (author), Moultos, O. (author)Experimentally measuring the diffusivities of CO<sub>2</sub> and H<sub>2</sub>S in aqueous alkanolamine solutions presents an extremely challenging task. To overcome this challenge, we performed Molecular Dynamics (MD) simulations to study the effects of temperature and N-methyldiethanolamine (MDEA) concentration on self-diffusivities of CO...journal article 2023
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Hu, D. (author), Qian, Cheng (author), Liu, X. (author), Du, L. (author), Sun, Zhongchao (author), Fan, X. (author), Zhang, Kouchi (author), Fan, J. (author)As a promising technology for high-power and high-temperature power electronics packaging, nanocopper (nanoCu) paste sintering has recently received increasing attention as a die-attachment. The high-temperature deformation of sintered nanoCu paste and its underlying mechanisms challenge the reliability of high-power electronics packaging. In...journal article 2023
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Wang, Xinyue (author), Yang, Zhoudong (author), Wang, Boya (author), Chen, Wei (author), Zhang, Kouchi (author), Zhang, Jing (author), Fan, J. (author), Liu, P. (author)Power modules applied in offshore applications are facing risks of corrosion failures on die-attach materials due to high humidity and H<sub>2</sub>S exposure. To investigate such corrosion behavior for sintered die-attach materials, we conducted a study with four groups of samples fabricated using copper and silver metal particles under...journal article 2023